Chemical Components in the PDB

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407 : Summary

Code

407

One-letter code

X

Molecule name

N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
OpenEye OEToolkits 1.9.2 (2R)-2-[(4-fluoranyl-3-methyl-phenyl)sulfonylamino]-N-oxidanyl-propanamide

Formula

C10 H13 F N2 O4 S

Formal charge

0

Molecular weight

276.285 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1c(cc(cc1)S(=O)(=O)NC(C(=O)NO)C)C
SMILES CACTVS 3.385 C[CH](N[S](=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
SMILES OpenEye OEToolkits 1.9.2 Cc1cc(ccc1F)S(=O)(=O)NC(C)C(=O)NO
Canonical SMILES CACTVS 3.385 C[C@@H](N[S](=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(ccc1F)S(=O)(=O)N[C@H](C)C(=O)NO

IUPAC InChI

InChI=1S/C10H13FN2O4S/c1-6-5-8(3-4-9(6)11)18(16,17)13-7(2)10(14)12-15/h3-5,7,13,15H,1-2H3,(H,12,14)/t7-/m1/s1

IUPAC InChI key

PGNDHTMCXOFNMS-SSDOTTSWSA-N
407

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-16

Last modified at

2015-09-04

Status

Released

Obsoleted

Not Assigned